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DyMn3Hg2

Alexandria ALEX

Alex-ID: agm012248682 · Space group: C2/m (#12)

Basic Information

Formula
DyMn3Hg2
Alex-ID
agm012248682
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
231.47
ų
Cell a
4.8481
Å
Cell b
4.8481
Å
Cell c
12.0459
Å
α angle
83.35
°
β angle
83.35
°
γ angle
55.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyMn3Hg2
Dy
2.00 · 16.7%
Mn
6.00 · 50.0%
Hg
4.00 · 33.3%

Energy & Stability

Energy above hull
0.4705
eV/atom
Formation energy
0.2850
eV/atom
Corrected total energy
-62.2488
eV
Raw total energy
-62.2487
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
11.0682
Total magnetisation
7.9005
μB

Additional Information

Prototype ID

AB2C3_391_spg164

Decomposition

DyHg2 Mn

Computed at

2024-07-10 17:07:43.232347

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm012248682).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm012248682
data_agm012248682
_cell_length_a     4.84808
_cell_length_b     4.84808
_cell_length_c     12.04587
_cell_angle_alpha  83.34512
_cell_angle_beta   83.34512
_cell_angle_gamma  55.55397
_cell_volume       231.46987
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Dy1 Dy 0.16947 0.16947 0.33131 1.00000
  Dy2 Dy 0.83053 0.83053 0.66869 1.00000
  Mn1 Mn 0.16967 0.16967 0.57224 1.00000
  Mn2 Mn 0.82921 0.82921 0.92812 1.00000
  Mn3 Mn 0.51947 0.51947 0.22517 1.00000
  Mn4 Mn 0.48053 0.48053 0.77483 1.00000
  Mn5 Mn 0.17079 0.17079 0.07188 1.00000
  Mn6 Mn 0.83033 0.83033 0.42776 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
  Hg2 Hg 0.15456 0.15456 0.81954 1.00000
  Hg3 Hg 0.84544 0.84544 0.18046 1.00000
  Hg4 Hg 0.50000 0.50000 0.00000 1.00000
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